GENERAL INFO

Title: 000229645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.04402219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2959 0.6479 0.8768 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7729 -145.1866 -155.7432 2.7815 -10.2833 -5.9562

JOB |

Energies

Energy Value Units
SCF Done: -1099.04393648 Eh
Zero-point correction 0.500177 Eh
Thermal correction to Energy 0.528070 Eh
Thermal correction to Enthalpy 0.529014 Eh
Thermal correction to Gibbs Free Energy 0.435917 Eh
Sum of electronic and zero-point Energies -1098.543760 Eh
Sum of electronic and thermal Energies -1098.515867 Eh
Sum of electronic and thermal Enthalpies -1098.514922 Eh
Sum of electronic and thermal Free Energies -1098.608019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3013 -0.1572 1.0623 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9906 -142.7029 -157.0504 6.2283 6.6394 -3.6155

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